[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate

C30H44O10 — CID 6442972

IUPAC[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C30H44O10/c1-8-9-10-11-24(33)39-22-13-12-16(2)14-23-30(36,18(4)28(35)40-23)26(34)25-17(3)15-21(37-19(5)31)27(29(22,25)7)38-20(6)32/h14-15,18,21-23,25-27,34,36H,8-13H2,1-7H3/b16-14-/t18-,21+,22-,23-,25+,26-,27-,29+,30-/m0/s1
InChIKeyRHQDEEDZJCZIOP-ZIWVANHVSA-N
MW564.67 g/mol
LogP3.32
Rot. Bonds7

About [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate

[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate (PubChem CID 6442972) has the molecular formula C30H44O10 and a molecular weight of 564.67 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
PubChem CID6442972
Molecular FormulaC30H44O10
Molecular Weight564.67 g/mol
Exact Mass564.29
IUPAC Name[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C30H44O10/c1-8-9-10-11-24(33)39-22-13-12-16(2)14-23-30(36,18(4)28(35)40-23)26(34)25-17(3)15-21(37-19(5)31)27(29(22,25)7)38-20(6)32/h14-15,18,21-23,25-27,34,36H,8-13H2,1-7H3/b16-14-/t18-,21+,22-,23-,25+,26-,27-,29+,30-/m0/s1
InChIKeyRHQDEEDZJCZIOP-ZIWVANHVSA-N
XLogP3.32
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate (CID 6442972) is [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate is CCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
The InChIKey is RHQDEEDZJCZIOP-ZIWVANHVSA-N. The full InChI is InChI=1S/C30H44O10/c1-8-9-10-11-24(33)39-22-13-12-16(2)14-23-30(36,18(4)28(35)40-23)26(34)25-17(3)15-21(37-19(5)31)27(29(22,25)7)38-20(6)32/h14-15,18,21-23,25-27,34,36H,8-13H2,1-7H3/b16-14-/t18-,21+,22-,23-,25+,26-,27-,29+,30-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate has a molecular weight of 564.67 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14,15-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate is sourced from PubChem (CID 6442972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).